From ipcakc@vigyan.ernet.in Tue Dec 14 05:55:40 1993 Received: from relay1.UU.NET for ipcakc@vigyan.ernet.in by www.ccl.net (8.6.4/930601.1506) id FAA20463; Tue, 14 Dec 1993 05:49:13 -0500 Received: from spool.uu.net (via LOCALHOST) by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AA21129; Tue, 14 Dec 93 05:49:11 -0500 Received: from sangam.UUCP by uucp5.uu.net with UUCP/RMAIL (queueing-rmail) id 054715.9756; Tue, 14 Dec 1993 05:47:15 EST Received: from vigyan.UUCP by sangam.ncst.ernet.in (4.1/SMI-4.2-ERNET-relay) with UUCP id AA13710; Tue, 14 Dec 93 14:56:25+0530 Received: by iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA25377; Tue, 14 Dec 93 14:28:07 EST Received: by vigyan.iisc.ernet.in (smail2.3) id AA07589; 14 Dec 93 14:15:00 EST (Tue) To: CHEMISTRY@ccl.net Subject: valence bond Date: 14 Dec 93 14:15:00 EST (Tue) From: ipcakc@vigyan.iisc.ernet.in Message-Id: <9312141415.AA07589@vigyan.iisc.ernet.in> Hello netters, Can any one please help me in writing valence bond structures for the systems of the type A-----H-----B (where A and B are not Hydrogens and can be any element)(in other words, I am looking into the hydrogen transfer reactions) at the reactant, transition state and product states. The reaction is A + H--B ------> A--H + B (A and B are radicals) One more request is that how to calculate the energies and the corresponding coefficients for each and every Valence bond structure in the total wave function which is a l.c. of all the valence bond structures. Please suggest a good text book or a review article that helps me more in this matter. Thanks to all in advance. Sridhar Department of Inorganic and Physical Chemistry Indian Institute of Science, Bangalore - 560 012 . India. e-mail : ipcakc@ipc.iisc.ernet.in Ps: The reactions can either be symmetric (A=B) or non-symmetric(A.ne.B) From scsupham@reading.ac.uk Tue Dec 14 08:55:42 1993 Received: from susssys1.rdg.ac.uk for scsupham@reading.ac.uk by www.ccl.net (8.6.4/930601.1506) id HAA21282; Tue, 14 Dec 1993 07:59:45 -0500 From: Received: from reading.ac.uk by susssys1.reading.ac.uk with SMTP (PP) id <28648-0@susssys1.reading.ac.uk>; Tue, 14 Dec 1993 12:59:10 +0000 Date: Tue, 14 Dec 93 12:59:06 GMT Message-Id: <3511.9312141259@scsscsc3> To: CHEMISTRY@ccl.net Subject: FENSKE-HALL methods: what are they ?? Cc: scsupham@reading.ac.uk Content-Type: X-sun-attachment ---------- X-Sun-Data-Type: text X-Sun-Data-Description: text X-Sun-Data-Name: text X-Sun-Content-Lines: 12 Dear All, Can someone either explain or refer me to a review which explains Fenske-Hall MO calculations. How does this method contrast with other related methods and what are its pros and cons ? Thanks for any help. john upham John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. Email: scsupham%reading.ac.uk@uk.ac (BITnet), scsupham@uk.ac.reading (Janet) Voice: +44 734 875123 x7441 (day), Fax: +44 734 311610 ---------- X-Sun-Data-Type: default X-Sun-Data-Description: default X-Sun-Data-Name: .signature X-Sun-Content-Lines: 3 John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. Email: scsupham%reading.ac.uk@uk.ac (BITnet), scsupham@uk.ac.reading (Janet) Voice: +44 734 875123 x7441 (day), Fax: +44 734 311610 From mw@crystal.uwa.edu.au Mon Dec 13 21:18:11 1993 Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by www.ccl.net (8.6.4/930601.1506) id VAA17837; Mon, 13 Dec 1993 21:18:09 -0500 Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.6.4/8.6.2) with SMTP id KAA02213 for ; Tue, 14 Dec 1993 10:18:07 +0800 Received: from hewl.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA01058; Tue, 14 Dec 1993 10:48:03 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9312140220.AA22357@hewl.crystal.uwa.edu.au> Subject: G92 problem? To: chemistry-request@ccl.net Date: Tue, 14 Dec 93 10:20:19 WST Mailer: Elm [revision: 70.85] Status: RO Dear G92 users, I am having problems with running G92 job. The job involves firstly optimizing a geometry using MP2 theory (MP2=Full) with a general basis set of DZP quality and then using --Link-- to take the optimizated geometry and do a frequency calculation on this geometry. The first part of the job runs alright, but when the frequency job starts, after SCF calculation I get the following error and job collapses: "File extend in NtrExt1 failed. " My input file is as follows: $ RunGauss %chk=test #P mp2=full/gen 6d SCFConv=6 opt optcyc=100 MP2 geometry optimization 0 1 Z-Matrix here Basis set here **** --Link1-- $ RunGauss %chk=test #P mp2=full/gen 6d freq geom=checkpoint guess=check MP2 frequency job 0 1 Basis set here **** What is happening, is my input wrong? But I did a test with h2o molecule and it worked alright. Magda Wajrak (Ph.D. student) University of Western Australia email: mw@crystal.uwa.edu.au From mrigank@imtech.ernet.in Tue Dec 14 10:55:53 1993 Received: from relay2.UU.NET for mrigank@imtech.ernet.in by www.ccl.net (8.6.4/930601.1506) id KAA18699; Tue, 14 Dec 1993 10:48:10 -0500 Received: from spool.uu.net (via LOCALHOST) by relay2.UU.NET with SMTP (5.61/UUNET-internet-primary) id AA08015; Tue, 14 Dec 93 10:48:08 -0500 Received: from sangam.UUCP by uucp5.uu.net with UUCP/RMAIL (queueing-rmail) id 104650.357; Tue, 14 Dec 1993 10:46:50 EST Received: by sangam.ncst.ernet.in (4.1/SMI-4.2-ERNET-relay) with UUCP id AA11699; Tue, 14 Dec 93 21:04:22+0530 Received: from imtech.UUCP by ern.doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA20379; Mon, 13 Dec 93 02:45:36+0530 Message-Id: <9312122115.AA20379@ern.doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Fri, 10 Dec 93 10:08:45 +0530 Date: Fri, 10 Dec 93 10:08:45 +0530 From: "Dr. Mrigank" To: chemistry@ccl.net Subject: Help on books ? X-Vms-Mail-To: CHEM,MRIGANK Hi every one! I am reccomanding these books/journasl for library. We need to know the prices and publishers/distributers name. I could not locate the same in here and we do not have good information system here accessible. Could anyone help. I have included the publishers name whereever possible but prices are must. ** The list ** ``Reviews in Computational Chemistry'' by Lipkowitz and Boyd,Vol I-V. ``Quantum Mechanics'', 4th ed by Ira N. Levine, ``A Handbook of Computational Chemistry'', by Tim Clark; ``Molecular Mechanics, ACS Monograph 177'', by Ulrich Burkert and Norman L. Allinger pub. American Chemical Society, Washington, D.C., 1982. ``Computational Chemistry Using the PC'', By Donald Rodgers, VCH, 1991. ``Conformational Properties of Macromolecules'' by A. Hopfinger Academic press, ``Computer Software Applications in Chemistry'' by Peter C. Jurs. ``Genetic Algorithms In Search, Optimization And Machine Lerning'',(1989) by D.E. Goldberg, Addison-Wesley Publishing Company, Reading, MA, USA. ``Adaptation In Natural And Artificial Systems'' (1975) by J.H.Holland, University of Michigan Press, Ann Arbor. ``Simulated Annealing and Boltzman Machines'' (1989) by E. Aarts and J. Korst by John Wiley & Sons, New York. ``Handbook of Genetic Algorithms'' (1991) by L.Davis Van Nostrand Reinhold, New York. ``Molecular Simulations of Liquids'' AND a few journals Journal of Chemical Educatuon Journal of Computational Chemistry Journal of Biomolecular Structure and Dynamics Thanks in advance Mrigank ---- Dr. Mrigank \/Phone +91 172 45004 x216 Institute of Microbial Technology /\Email: mrigank@imtech.ernet.in P O Box 1304, Sector 39A \/UUCP:...!uunet!sangam!vikram!imtech!mrigank Chandigarh 160 014 India. /\ ==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+ -- Science does not have a country, but Scientist has one - L. Pasteur From CUNDARIT@MSUVX1.MEMST.EDU Tue Dec 14 11:00:38 1993 Received: from msuvx1.memst.edu for CUNDARIT@MSUVX1.MEMST.EDU by www.ccl.net (8.6.4/930601.1506) id JAA02927; Tue, 14 Dec 1993 09:58:29 -0500 Received: from MSUVX1.MEMST.EDU by MSUVX1.MEMST.EDU (PMDF V4.2-14 #3869) id <01H6GQ03LXDS8WXG63@MSUVX1.MEMST.EDU>; Tue, 14 Dec 1993 08:59:42 CST Date: Tue, 14 Dec 1993 08:59:42 -0600 (CST) From: CUNDARIT@MSUVX1.MEMST.EDU Subject: Fenske-Hall methods To: chemistry@ccl.net Message-id: <01H6GQ03NJ8Y8WXG63@MSUVX1.MEMST.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, The Fenske-Hall method is perhaps closest in spirit to Extended Huckel. Given our interests its biggest advantage is its applicability to transition metal complexes. Classic refs. are given below. MB Hall, RF Fenske Inorg. Chem. 1972, 11, 768. BE Bursten, RF Fenske J. Chem. Phys. 1977, 67, 3138. BE Bursten, RJ Jensen, RF Fenske J. Chem. Phys. 1978, 68, 3320. On the applications side, there is in addition to the work of Hall and Bursten, really nice work by Lichtenberger on correlating photo- electron spectral data with Fenske-Hall calculations. I also recall seeing some work out of Cotton's group on the study of metal-metal bonded systems in which Fenske-Hall calculations were integrated into the experimental analysis. Another big advantage to Fenske-Hall, in my opinion, is that like Extended Huckel it is SIMPLE and thus easily intepretable. This makes it great as an introduction to comp chem for undegrads and grad students. The program also has Z-matrix input, which may confound students the first time they see it, but once they get the hang of it, it beats calculating Cartesians by hand. In our introductory graduate class in structure and bonding at Memphis State we have found it to be quite popular in the computational exercises. Given my bent, one of the nice things is that the students can also gain exposure to computational inorganic chemistry, and thus makes a fine follow-on to simple Huckel methods. On the negative side, I would imagine that like Extended Huckel methods there is the likelihood that calculating geometries is probably going to be difficult. As Hoffmann's work with EHT shows, if some geometry is determined by a symmetry argument a simple approach is quite informative; there is no reason to think that Fenske-Hall wouldn't also be useful in such a case. A series of test calculations where there is some corroborative experimental data would be well advised. We have not done any prediction of geometries with FH, and if anybody on the net has any data on this I would be interested in hearing about it. On the research side, we have found that the method is quite good at reproducing the composition of molecular orbitals (when compared to our effective core potential calculations). We have just finished a collaborative project with Jim Mayer at Washington and found the Fenske-Hall to be a useful adjunct to more sophisticated ECP calculations. One particularly neat feature is the ability to decompose MOs from an AO basis to a fragment MO basis. In fact, we would run Fenske-Hall calcs using the fragment MO analysis on geometries optimized using our regular effective core potential methods in order to help guide us in analysis of the ECP wave- functions. This feature is really useful when looking at organometallic complexes of the transition metals (as compared to traditional Werner-type complexes) since organometallics tend to show more delocalization of the frontier MOs over the metals and ligands the bonding picture. Hope this helps. Sincerely, Tom Cundari Dept. of Chemistry Computational Inorganic Chemistry Lab Memphis State University Memphis, TN 38152 phone: 901-678-2629 fax: 901-678-3447 From EDWARDSP@vax.edinboro.edu Tue Dec 14 11:55:48 1993 Received: from tetra.vax.edinboro.edu for EDWARDSP@vax.edinboro.edu by www.ccl.net (8.6.4/930601.1506) id LAA24728; Tue, 14 Dec 1993 11:20:55 -0500 Received: from vax.edinboro.edu by vax.edinboro.edu (PMDF V4.2-11 #2652) id <01H6GURGBCBK94DTBA@vax.edinboro.edu>; Tue, 14 Dec 1993 11:18:47 EDT Date: Tue, 14 Dec 1993 11:18:47 -0400 (EDT) From: "Dr. Paul Edwards" Subject: Re: Fenske-Hall methods To: CUNDARIT@MSUVX1.MEMST.EDU Cc: chemistry@ccl.net Message-id: <01H6GURGBLYQ94DTBA@vax.edinboro.edu> X-VMS-To: IN%"CUNDARIT@MSUVX1.MEMST.EDU" X-VMS-Cc: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Is Fenske-Hall software available from an ftp site? Paul Edwards Edinboro University of PA edwardsp@vax.edinboro.edu From gerson@vnet.IBM.COM Tue Dec 14 13:56:01 1993 Received: from vnet.IBM.COM for gerson@vnet.IBM.COM by www.ccl.net (8.6.4/930601.1506) id NAA03327; Tue, 14 Dec 1993 13:48:31 -0500 From: Message-Id: <199312141848.NAA03327@www.ccl.net> Received: from DALVMIC1.VNET.IBM.COM by vnet.IBM.COM (IBM VM SMTP V2R2) with BSMTP id 0947; Tue, 14 Dec 93 13:48:08 EST Date: Tue, 14 Dec 93 13:48:08 EST To: chemistry@ccl.net Subject: Version of Gromos for UNIX From: Dennis J. Gerson, Ph.D. Technical and Marketing Support Chemical Sciences --------------------------------------------------- Subject: Version of Gromos for UNIX Does anyone know of a version of Gromos (molecular dynamics code) that runs on UNIX? If so, can you please include the contact for obtaining the code. Please respond directly to my internet id so the CHEMISTRY mail-list does not get overloaded. Thanks, Dennis Gerson --------------------------------------------------------------- IBM POWER Parallel Systems Group |Tele:(214)280-1425 Fax:1486 1507 LBJ Freeway MS/160601 |IBMLINK: USIB5MSK @ IBMMAIL Dallas TX 75234 USA |Email: gerson@vnet.ibm.com From davide@stinch0.csmtbo.mi.cnr.it Tue Dec 14 14:00:11 1993 Received: from stinch0.csmtbo.mi.cnr.it for davide@stinch0.csmtbo.mi.cnr.it by www.ccl.net (8.6.4/930601.1506) id NAA03080; Tue, 14 Dec 1993 13:03:30 -0500 From: Received: by stinch0.csmtbo.mi.cnr.it (911016.SGI/911001.SGI) for chemistry@ccl.net id AA04788; Tue, 14 Dec 93 18:46:15 GMT Date: Tue, 14 Dec 93 18:46:15 GMT Message-Id: <9312141846.AA04788@stinch0.csmtbo.mi.cnr.it> To: chemistry@ccl.net Subject: Fenske-Hall and Extended Huckel Hi, I fully agree with the description of Tom Cundari and I would like to add this enlightening paper : Bruce E. Bursten " Some comments on approximate LCAO molecular orbital theory in organometallic chemistry: Getting more by doing less? Pure & Applied Chemistry, 1991, (61) 839-844 I do not know about the availabilty of Fenske-Hall program ... but I know of an Extended Huckel one : CACAO (The input file format is already included in BABEL) I hope this helps Sincerely, Davide .\ ------------------------------------------------------------------- Davide M. Proserpio - Istituto di Chimica Strutturistica Inorganica Universita' di Milano, Via Venezian, 21 - 20133 Milano, Italy phone +39-2-70635120 fax 70635288 - davide@stinch0.csmtbo.mi.cnr.it ------------------------------------------------------------------- From cqsimpson@halnet.com Tue Dec 14 14:56:02 1993 Received: from interlock.halnet.com for cqsimpson@halnet.com by www.ccl.net (8.6.4/930601.1506) id OAA04048; Tue, 14 Dec 1993 14:50:16 -0500 Received: by interlock.halnet.com id AA08277 (InterLock SMTP Gateway 1.1 for chemistry@ccl.net); Tue, 14 Dec 1993 13:50:11 -0600 Received: by interlock.halnet.com (Internal Mail Agent-1); Tue, 14 Dec 1993 13:50:11 -0600 Date: Tue, 14 Dec 1993 13:49:33 -0600 From: cqsimpson@halnet.com (Charlie Simpson) Message-Id: <9312141949.AA21979@cre2> To: chemistry@ccl.net Subject: Fenske-Hall Program Netters: Professor Michael B. Hall, Texas A&M University, is the one to contact to obtain a copy of the Fenske-Hall program. If you're interested, his e-mail address is hall@chemvx.tamu.edu. He's still department head there, so I wouldn't flood him with requests for the program all at once though. I'll put my $0.02 in as well and reiterate what everyone else has said about the program. Speaking with the bias of a former student, the program is excellent for organo-metallics and inorganic compounds. It is also well maintained and updated. If any of you have the latest from Cache, FH is in there, or use to be. Cordially, ================================================================================ Charlie Simpson Ph.D. cqsimpson@halnet.com Halliburton Energy Services P.O. Box 1431 Phone 405/251-4564 Duncan, OK 73536-0438 Fax 405/251-3218 When one's expectations [for life] are reduced to zero, one really appreciates everything one does have. Dr. Stephen Hawking Omni, Feb. '79 ================================================================================ From rovshan@atlas.chemistry.uakron.edu Tue Dec 14 15:55:47 1993 Received: from dax.cc.uakron.edu for rovshan@atlas.chemistry.uakron.edu by www.ccl.net (8.6.4/930601.1506) id PAA04925; Tue, 14 Dec 1993 15:44:45 -0500 Received: from atlas.chemistry.uakron.edu by dax.cc.uakron.edu (5.65/Ultrix4.3) id AA09816; Tue, 14 Dec 1993 15:44:27 -0500 Received: from cronus.chemistry.uakron.edu by atlas.chemistry.uakron.edu (4.1/SMI-4.1) id AA11040; Tue, 14 Dec 93 15:47:36 EST Date: Tue, 14 Dec 93 15:47:36 EST From: rovshan@atlas.chemistry.uakron.edu (Rovshan G. Sadygov) Message-Id: <9312142047.AA11040@atlas.chemistry.uakron.edu> To: CHEMISTRY@ccl.net Subject: Summary: Excimer calculations Dear Netters, sometimes ago I've posted a quiestion about excimer calculations using INDO1/s - CI method as coded in ARGUS and/or ZINDO. Thanks to all of you who responded. The following is the summary of answers I received From d3f012@pellucidar.pnl.gov Mon Nov 22 21:21:09 1993 From: d3f012@pellucidar.pnl.gov Subject: Re: Excimer Calculations To: rovshan@atlas.chemistry.uakron.edu Cc: d3f012@pellucidar.pnl.gov X-Envelope-To: rovshan@atlas.chemistry.uakron.edu Rovshan, I have used Argus in the past to calculate eximers for a bacteriochlorophyll project. It's not a user-defined feature of the export version, but if there is sufficient interest, I could try to get it into the next version. Could you explain to me exactly what you want to do? Mark ************************************************************************** Mark A. Thompson Sr. Research Scientist email: d3f012@pnlg.pnl.gov Molecular Science Research Center FAX : 509-375-6631 Pacific Northwest Laboratory voice: 509-375-6734 PO Box 999, Mail Stop K1-90 Richland, WA. 99352 Argus available via anonymous ftp from pnlg.pnl.gov (130.20.64.11) (in the argus directory). Download the README file first. Disclaimer: The views expressed in this message are solely my own and do not represent Battelle Memorial Institute, Pacific Northwest Laboratory, or any of its clients. ************************************************************************** From SATYAM@vms.cis.pitt.edu Mon Nov 22 22:44:37 1993 From: SATYAM@vms.cis.pitt.edu Subject: Re: Excimer Calculations To: rovshan@atlas.chemistry.uakron.edu X-Envelope-To: rovshan@atlas.chemistry.uakron.EDU X-Vms-To: IN%"rovshan@atlas.chemistry.uakron.EDU" I would be interested in obtaining a copy of responses you receive Thanks satyam satyam@vms.cis.pitt.edu From cmartin@rainbow.uchicago.edu Mon Nov 22 22:46:56 1993 From: cmartin@rainbow.uchicago.edu (Charles Martin) Subject: Re: Excimer Calculations To: rovshan@atlas.chemistry.uakron.edu (Rovshan G. Sadygov) Cc: CHEMISTRY@ccl.net X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 2060 > Netters, > Rovshan G Sadygov asks: > > Does anyone out there know of programs to calculate excimers? I have tried > Argus and MOPAC5. They do not seem to give satisfactory results for the > problem. Preferably code for Sun workstations and written on C. > I am just curious what the problem is? Some old calculations have been performed to model the excimer bond. See "Mechanism and Theory in Organic Chemistry," Lowry and Richardson, Chapter 12 Photochemistry, which references 1a) Th. F\"orster, Angwew. Chem. Int. Ed., vol 8, page 333, (1969) 1b)B. Stevens in Advances in Photochemistry, vol 8 W. A. Noyes, G. S. Hammond, and J. N. Pitts, Jr. Eds, Wiley NY 1971, page 161 1c) M. Gordan and W. R. Ware, Eds, "The Expliex" Academic Press NY 1975 2) E.A. Chandross and C. J. Dempster, JACS vol 92, page 3586 (1970) 3) A.S. Cherkasov and T.M. Vember, Optics and Spectroscopy, vol 6, page 319 (1959) Lowry and Richardson claim that Quantum Mechanical calculations (I don't know what kind) give good esitmate of the theoretical position of the excimer flourescence band (I don't now how "good" good is) if the calculations account for charge resonance and excitatiojn resonance. That is, if the excimer takes the form: A*A <-> AA* <-> A+A- <-> A-A+ Is this along the lines of what you are looking for? On the other hand, many excimer fluorescence intensity depend on concentration. If you are trying to model concentration dependence, take a look at some work by Peter Rosky (Texas at Austin?) He has some been looking at some similar problems with excited atoms in solution. Hope this helps Chuck ================================================================== Charles H. Martin email: chm6@quads.uchicago.edu U.S. snail: c/o Freed Group The James Franck Institute and The Department of Chemistry The University of Chicago 5640 South Ellis Avenue Chicago, Illinois 60637 Work: (312) 702-3457 Fax: (312) 702-5863 ================================================================== ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (coming soon) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search From blonski@alumina.rutgers.edu Mon Nov 22 23:57:35 1993 From: blonski@alumina.rutgers.edu (Slawomir Blonski) Subject: Re: Excimer Calculations To: rovshan@atlas.chemistry.uakron.edu (Rovshan G. Sadygov) Cc: chemistry@ccl.net X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 912 CI works well for excimers and is equivalent to combination of charge transfer and excitation resonance. See, for example: "Photophysics of Polystyrene. 2. Pariser-Parr-Pople Studies of Excimer Structure" S. Blonski, K. Sienicki, and A. Herman Macromolecules 20 (1987) 329 and more recent references: "Excimer geometries in bichromophoric molecules: a theoretical and experimental study of 1,2-(bis-9-anthryl)-ethane" G.D. Scholes, K.P. Ghiggino, and G.J. Wilson Chemical Physics 155 (1991) 127 "Excimer interactions in poly(acenaphthalene) diads" D.G. Scholes and K.P. Ghiggino Chemical Physics Letters 188 (1992) 140 However, semi-empirical methods give good spectra or good geometries, but not both, and excited-state ab initio calculations seem to be too costly so far. I don't work on excimers now, but I am still very interested in the summary of responds to the excimer question. Slawomir Blonski ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (coming soon) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search From chemistry-request@ccl.net Tue Nov 23 01:59:26 1993 Errors-To: jkl@ccl.net From: Subject: Re: Excimer Calculations To: CHEMISTRY@ccl.net X-Vms-To: IN%"CHEMISTRY@ccl.net" Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT Sender: chemistry-request@ccl.net Errors-To: jkl@ccl.net Precedence: bulk Calculation of excimer emission wavelengths is a particularly non-trivial exercise. Ab initio calculations must employ extended basis sets and proper inclusion of correlation - the emission maximum shift with respect to that of the "monomer" should be fairly reliably calculated in this way, but not necessarily the actual maximum. For more practically-oriented calculations a modified version of QCFF/PI (used in e.g. G.D. Scholes, K.P. Ghiggino & G.J. Wilson, Chem. Phys., 155 (1991) 127) could be used. You may obtain that from me (just e-mail me personally). Alternatively, what about CNDO/S/CI or INDO/S/CI - they should also give reasonable results? Regards Greg Scholes University of Melbourne ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (coming soon) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search From chemistry-request@ccl.net Tue Nov 23 03:59:20 1993 Errors-To: jkl@ccl.net From: Subject: Re: Excimer calculations To: CHEMISTRY@ccl.net X-Original-To: INTERBITGATE%CHEMISTRY@ccl.net, BALLY Sender: chemistry-request@ccl.net Errors-To: jkl@ccl.net Precedence: bulk Dear Netters, on his reply to the question concering calculation of excimer electronic structure, Greg Scholes suggested to try CNDO and/or INDO/S-CI. Although these procedures may look like an attractive choice, the one of them which I know personally (INDO/S-CI such as implemented for example in Zerner's ZINDO which is also offered in INSIGHT from Biosym) has one serious drawback which probably makes it useless for excimers: It absurdly overestimates through-space interactions at anything smaller than van der Waals distances. We have been trying to do calculations on pi-complex cations (which may be regarded as ionized excimers) and the splitting of the HOMO's and the LUMO's at distances between 2.8 and 3.0 Angstrom (as may be typical also for pi-excimers) were so large that the HOMO-LUMO-gap (or, conversely, the electronic transition corresponding to HOMO-LUMO excitation) was predicted in the IR! At larger distances, the picture becomes more realistic (for example, the splitting of the pi-states in dodecahedradiene, where two double bonds are held at a 3.5 Angstom distance is predicted to be 0.8 eV in excellent agreement with experiment). Of course all this boils down to the choice of the geometry, in particular the distance between the excimer components. We based our calculations on geometries obtained at a correlated ab-initio level which we assume to be reasonably realistic. Surely one could do an INDO/S calculation at some distance where experimental excimer emission wavelengths are predicted correctly but then the question poses itself whether we have gained any understanding by doing this calculation. I think the only procedure which is liable to give correct results without any fiddling is the CASPT2-model recently proposed by Roos et. al. and implemented in their program system MOLCAS 2. However, anything with more than about ten heavy atoms may take a lot of patience even with state-of-the art hardware and the program is not of the black-box type because some human intelligence is needed in the selection of the basis set and the active space for the MCSCF calculation. Therefore, I share the opinion of Greg Scholes that calculations of excimer emissions are a non-trivial issue, but I am also waiting eagerly to hear what other colleagues have to say on this matter thomas bally ------------------------------------------------------------------------------ | Prof. Thomas Bally | E-mail: BALLY@CFRUNI52 | | Institute for Physical Chemistry | | | University of Fribourg | Tel: 011-41-37 826 489 | | Perolles | FAX: 011-41-37 826 488 | | CH-1700 FRIBOURG | | | Switzerland | | ------------------------------------------------------------------------------ ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (coming soon) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search From grzesb@asp.biogeo.uw.edu.pl Tue Nov 23 04:38:12 1993 From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) To: rovshan@atlas.chemistry.uakron.edu Dear dr Sadygov Y should not use MOPAC 5 for any C.I. calculation. The code is wrong ( simply). Try to use MOPAC 93 ( or MOPAC7 or last version of MOPAC 6 [about 6.7]). In addition MOPAC 6 ( 6.0 or 6.1) has also bugs in C.I. calculations. Best regards Grzegorz ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (coming soon) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search From AHOLDER@VAX1.UMKC.EDU Mon Nov 22 20:37:59 1993 From: Andy Holder Subject: Excimers To: rovshan@atlas.chemistry.uakron.edu X-Vms-To: IN%"rovshan@atlas.chemistry.uakron.edu" Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT The phrase "excimer calculations" covers a great deal of ground having to do with a variety of different possible combinations of methods. Which excimer? Did you do it UHF or RHF, CI or MCSCF? Which Hamiltomian? What spin state did you specify? What do you mean by "do not seem to give satisfactory results for the problem"? What information did you expect from the calculation? These sorts of silly little questions will help us tell exactly waht you need. You conclusion that ARGUS and MOPAC5 do not work is like saying "White paint doesn't work." No context, no good answers. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 315 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Tue Nov 23 13:05:18 1993 Errors-To: jkl@ccl.net From: rovshan@atlas.chemistry.uakron.edu (Rovshan G. Sadygov) To: CHEMISTRY@ccl.net Subject: Excimer details Sender: chemistry-request@ccl.net Errors-To: jkl@ccl.net Precedence: bulk Hellow Dear Netters, Yesterday I posted a quiestion about excimer calculations. Thanks for interest it brought about from some of you. People asked about details of calculations and objectives. They are following; I want to calculate excimer states of naphthalene dimer in parallel conformation using supermolecule model of dimer. I need to find out dependence of total energy of supermolecule on interplanar distance between naphthalene monomers. Excited state of supermolecule corressponding to HOMO->LUMO transition supposedly forms bound state at interplanar distance 3.3 - 3.5 A. I also need to calculate second excited state of supermolecule. This state is expected to be nonbonding, laying about 2.0 ev above excimer state at bonding conformation of latter and approaching it at large interplanar distances. I have now a problem somehow close to one described by Dr T Bally in his E-mail reply. According to Argus INDO1/s calcualtions ground state of supermolecule is not repulsive at interplanar distances 2.0 - 3.0 A. As a matter of fact it is attractive(!!!). MOPAC5 with AM1 Hamiltonian yields quite resonable results for ground state of supermolecule. It predicts vdWaals bonding at 5.5 A interplnar distance and repulsive ground state at interplanar distance shorter than 4.0 A. The second problem with Argus is that at short interplanar distances molecular orbital carrying LUMO features (which is antibonding) becomes an occupied molecular orbital in ground state. And conversely, MO corresponding to HOMO of monomer becomes unoccypied MO. It is true for MOPAC5 AM1 too. So these are problems I currently encounter in excimer calculations. I'll be glad to provide more details if needed. Thanks in advance to all who are interested. Rovshan G Sadygov. ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (coming soon) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search From yuan@picasso.ucsf.EDU Tue Dec 14 20:55:50 1993 Received: from cgl.ucsf.EDU for yuan@picasso.ucsf.EDU by www.ccl.net (8.6.4/930601.1506) id UAA06545; Tue, 14 Dec 1993 20:25:24 -0500 From: Received: from georgia.ucsf.edu by cgl.ucsf.EDU (8.6.4/GSC4.24) id RAA12182 for ; Tue, 14 Dec 1993 17:25:22 -0800 Received: from localhost by georgia.ucsf.edu (8.6.4/GSC4.23) id RAA22548; Tue, 14 Dec 1993 17:25:20 -0800 Date: Tue, 14 Dec 1993 17:25:20 -0800 Message-Id: <199312150125.RAA22548@georgia.ucsf.edu> To: CHEMISTRY@ccl.net Subject: info for 1994 conferences Cc: yuan@picasso.ucsf.EDU Dear Netters, I would like to get a list of 1994 conferences in molecular modeling. Is there any anonymous FTP site that I can get informations about 1994 conferences? I have tried anonymous-access FTP to CCSUN.UNICAMP.BR (FTP diectory of Medical Informations and Computing Conferences) but failed. I am a postdoc doing research on CADD (computer aided drug design) with DNA-Drug complex and would like to find out good conferences to present my results in 1994. I can summarize the answer if people are interested in the answers that I received. Thanks for your time in advance. ----------------------------------------------------------------------- Dr. Yate-Ching Yuan Department of Pharmaceutical Chemistry Tel. 415-476-4378 Mail Stop 0446 Fax 415-476-0688 University of California internet: yuan@picasso.ucsf.edu San Francisco, CA 94143-0446 bitnet: yuan@picasso.ucsf.edu.bitnet ----------------------------------------------------------------------- From dave%@mel.dit.csiro.au Tue Dec 14 22:55:51 1993 Received: from shark.mel.dit.csiro.au for dave%@mel.dit.csiro.au by www.ccl.net (8.6.4/930601.1506) id WAA07496; Tue, 14 Dec 1993 22:26:17 -0500 Received: from ([138.194.40.144]) by shark.mel.dit.csiro.au with SMTP id AA26621 (5.65c/IDA-1.4.4/DIT-1.3 for ); Wed, 15 Dec 1993 14:25:54 +1100 Date: Wed, 15 Dec 93 14:26:15 EST From: (Dr.) Dave Winkler Subject: Re: info for 1994 conferences To: , chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net X-Mailer: LeeMail 2.0.2 Message-Id: >Dear Netters, > >I would like to get a list of 1994 conferences in molecular modeling. >Is there any anonymous FTP site that I can get informations about 1994 >conferences? I have tried anonymous-access FTP to CCSUN.UNICAMP.BR >(FTP diectory of Medical Informations and Computing Conferences) but >failed. > >I am a postdoc doing research on CADD (computer aided drug design) with >DNA-Drug complex and would like to find out good conferences to present >my results in 1994. > There is a Eurasia conference in Kuala Lumpur 17-21 December 1994. It will have sessions on drug design and comp chem. It is sponsored by the Federation of Asian Chemical Societies and the Federation of European Chemical Societies. (contact: IKM fax 60-3-7189909) There are some lovely reorts nearby (eg the Sheraton on the island of Langkawi) for after the conference (I just came back from doing a similar thing!) There is also an international molecular design meeting in Queensland Australia (near the Great barrier Reef) in mid 1995. It will be sponsored by the US and European Molecular Graphics Societies (the 1994 meeting is in Chicago in July 1994) and the Royal Australian Chemical Institute (contact: me or Peter Andrews: p.andrews@mailbox.uq.oz.au). There is also the main European Structure-Activity meeting in Barcelona Sept 4-9 1994 (contact: QSAR10@IMIM.ES). I went to the one last year in Strasbourg and thought it was pretty good. Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans"